ID: ALA3334721
Chembl Id: CHEMBL3334721
PubChem CID: 118713998
Max Phase: Preclinical
Molecular Formula: C19H23ClO6
Molecular Weight: 382.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)c(Cl)c2c1C(=O)O[C@@H](C)CC[C@H]1CC[C@@H](CC(=O)C2)O1
Standard InChI: InChI=1S/C19H23ClO6/c1-10-3-4-12-5-6-13(26-12)7-11(21)8-14-17(19(23)25-10)16(24-2)9-15(22)18(14)20/h9-10,12-13,22H,3-8H2,1-2H3/t10-,12-,13-/m0/s1
Standard InChI Key: AXZMULHUFVPQHT-DRZSPHRISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 382.84 | Molecular Weight (Monoisotopic): 382.1183 | AlogP: 3.44 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.96 | CX Basic pKa: ┄ | CX LogP: 3.30 | CX LogD: 2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 1.89 |
| 1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH.. (2014) Greensporones: resorcylic acid lactones from an aquatic Halenospora sp., 77 (9): [PMID:25093280] [10.1021/np500497r] |
Source(1):
